SCHEMBL5028394

SCHEMBL5028394

CC(C)(C)C(C(=O)O)C1CCC(=O)N(Cc2nc(C(=O)N3CCC(CNc4ccccn4)CC3)cs2)c2ccccc21

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GRIN2B Q13224 4/20 0.40
NPY5R Q15761 1/20 0.37
ITGB3 P05106 11/20 0.36
ITGAV P06756 11/20 0.36
ITGB1 P05556 9/20 0.36
ITGA5 P08648 9/20 0.36
ITGB5 P18084 9/20 0.36
ITGA2B P08514 6/20 0.36
PDE5A O76074 1/20 0.35
PDE4B Q07343 1/20 0.35
PDE7A Q13946 1/20 0.35
PDE3A Q14432 1/20 0.35
NAMPT P43490 1/20 0.33
EPHX1 P07099 1/20 0.33
EPHX2 P34913 1/20 0.33
CYP3A4 P08684 2/20 0.32
CYP2D6 P10635 2/20 0.32
CYP2C9 P11712 2/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL5028389 0.86 ITGB3 (0.41) ITGB3ITGAVITGB5ITGA2B
SCHEMBL5024033 0.86 GRIN2B (0.42) GRIN2BNPY5RITGB3ITGAVITGB1
SCHEMBL5025680 0.81 ITGB3 (0.47) ITGB3ITGAV
SCHEMBL5879510 0.78 GRIN2B (0.41) GRIN2BNPY5RITGB3ITGAVITGB1
SCHEMBL6439335 0.76 GRIN2B (0.41) GRIN2BNPY5RITGB3ITGAVITGB1
SCHEMBL6424125 0.73 ITGB3 (0.54) ITGB3ITGAV
SCHEMBL5024072 0.71 ITGB3 (0.56) ITGB3ITGAV
SCHEMBL5025678 0.68 ITGB3 (0.47) ITGB3ITGAV
SCHEMBL6441098 0.66 ITGB3 (0.38) GRIN2BITGB3ITGAVITGB5ITGA2B
SCHEMBL5026359 0.66 MME (0.33)

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080221082-A1 Ligands of Integrin Receptors ABBOTT GMBH & CO. KG (DE) 2008-09-11 US disclosed
EP-1286673-B1 LIGANDS OF INTEGRIN RECEPTORS BASF AG (DE) 2005-05-25 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080221082-A1 Ligands of Integrin Receptors ITGB3, ITGAV, ITGA2B GRIN2B 1632/4885NPY5R 1289/4885ITGB3 1/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.